1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one

C18H32N2O2S — CID 3636837

IUPAC1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C
InChIInChI=1S/C18H32N2O2S/c1-4-5-6-7-8-16(21)19-11-9-18(10-12-19)20(13-14-23-18)17(22)15(2)3/h15H,4-14H2,1-3H3
InChIKeyZLIUMSCQLAXZKT-UHFFFAOYSA-N
MW340.53 g/mol
LogP3.51
Rot. Bonds6

About 1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one

1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one (PubChem CID 3636837) has the molecular formula C18H32N2O2S and a molecular weight of 340.53 g/mol. Its IUPAC name is 1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one
PubChem CID3636837
Molecular FormulaC18H32N2O2S
Molecular Weight340.53 g/mol
Exact Mass340.22
IUPAC Name1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C
InChIInChI=1S/C18H32N2O2S/c1-4-5-6-7-8-16(21)19-11-9-18(10-12-19)20(13-14-23-18)17(22)15(2)3/h15H,4-14H2,1-3H3
InChIKeyZLIUMSCQLAXZKT-UHFFFAOYSA-N
XLogP3.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]decan-1-one
CID 3945946
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
CID 3914002
1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 42773806
1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 5020903
1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 6187833
1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
CID 3640968
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 4543860
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-(4-hydroxy-4-methylpiperidin-1-yl)nonan-1-one
CID 80707384
1-thiomorpholin-4-ylhexadecan-1-one
CID 54266223
2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decan-9-yl]propan-1-one
CID 169318384
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one?
The IUPAC name of 1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one (CID 3636837) is 1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one.
What is the SMILES notation for 1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one?
The canonical SMILES for 1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one is CCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C.
What is the InChIKey of 1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one?
The InChIKey is ZLIUMSCQLAXZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2S/c1-4-5-6-7-8-16(21)19-11-9-18(10-12-19)20(13-14-23-18)17(22)15(2)3/h15H,4-14H2,1-3H3.
What are the key properties of 1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one?
1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one has a molecular weight of 340.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one is sourced from PubChem (CID 3636837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).